ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate

C14H21ClN2O3S — CID 86908410

IUPACethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)Cc1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2O3S/c1-3-20-14(19)5-4-8-16-13(18)10-17(2)9-11-6-7-12(15)21-11/h6-7H,3-5,8-10H2,1-2H3,(H,16,18)
InChIKeyBXKFQWLIPKSDIL-UHFFFAOYSA-N
MW332.85 g/mol
LogP2.29
Rot. Bonds9

About ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate

ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate (PubChem CID 86908410) has the molecular formula C14H21ClN2O3S and a molecular weight of 332.85 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
PubChem CID86908410
Molecular FormulaC14H21ClN2O3S
Molecular Weight332.85 g/mol
Exact Mass332.10
IUPAC Nameethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)CN(C)Cc1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2O3S/c1-3-20-14(19)5-4-8-16-13(18)10-17(2)9-11-6-7-12(15)21-11/h6-7H,3-5,8-10H2,1-2H3,(H,16,18)
InChIKeyBXKFQWLIPKSDIL-UHFFFAOYSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.85
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]butanoate
CID 86908494
ethyl 4-[[2-[(3-ethoxy-3-oxopropyl)-methylamino]acetyl]amino]butanoate
CID 62012622
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 78793300
ethyl 2-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]acetate
CID 62011016
ethyl 4-[[2-[2-hydroxyethyl(methyl)amino]acetyl]amino]butanoate
CID 60683876
ethyl 4-carbamoyl-5-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]-2-methylfuran-3-carboxylate
CID 8787278
ethyl 6-[2-(5-chlorothiophen-2-yl)ethylamino]hexanoate
CID 106036708
N-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetamide
CID 51223592
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-phenylacetamide
CID 9294194
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
methyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl]-methylamino]butanoate
CID 62013274
ethyl 4-[[2-[(5-chloro-2-pyridinyl)-methylamino]acetyl]amino]butanoate
CID 61344211

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate (CID 86908410) is ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)CN(C)Cc1ccc(Cl)s1.
What is the InChIKey of ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate?
The InChIKey is BXKFQWLIPKSDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S/c1-3-20-14(19)5-4-8-16-13(18)10-17(2)9-11-6-7-12(15)21-11/h6-7H,3-5,8-10H2,1-2H3,(H,16,18).
What are the key properties of ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate?
ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate has a molecular weight of 332.85 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetyl]amino]butanoate is sourced from PubChem (CID 86908410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).